2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile

C14H15FN4 — CID 107909026

IUPAC2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile
SMILESCC(N)Cc1nccn1Cc1cc(F)ccc1C#N
InChIInChI=1S/C14H15FN4/c1-10(17)6-14-18-4-5-19(14)9-12-7-13(15)3-2-11(12)8-16/h2-5,7,10H,6,9,17H2,1H3
InChIKeyWKRRVTSJYJTMKT-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.83
Rot. Bonds4

About 2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile

2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile (PubChem CID 107909026) has the molecular formula C14H15FN4 and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile
PubChem CID107909026
Molecular FormulaC14H15FN4
Molecular Weight258.30 g/mol
Exact Mass258.13
IUPAC Name2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile
SMILESCC(N)Cc1nccn1Cc1cc(F)ccc1C#N
InChIInChI=1S/C14H15FN4/c1-10(17)6-14-18-4-5-19(14)9-12-7-13(15)3-2-11(12)8-16/h2-5,7,10H,6,9,17H2,1H3
InChIKeyWKRRVTSJYJTMKT-UHFFFAOYSA-N
XLogP1.83
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile (CID 107909026) is 2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile is CC(N)Cc1nccn1Cc1cc(F)ccc1C#N.
What is the InChIKey of 2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile?
The InChIKey is WKRRVTSJYJTMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4/c1-10(17)6-14-18-4-5-19(14)9-12-7-13(15)3-2-11(12)8-16/h2-5,7,10H,6,9,17H2,1H3.
What are the key properties of 2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile?
2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile has a molecular weight of 258.30 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-aminopropyl)imidazol-1-yl]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107909026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).